2003-01-20 05:58:50 +08:00
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!
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! Copyright (C) 2002 CP90 group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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All namelists and cards moved to Modules/input_parameters.f90 .
From now on, all new input variables should be added
to this module, and then copied to the code internal
variables in the input.f90 subroutine
The namelists and cards parsers are in :
Modules/read_namelists.f90 and Modules/read_cards.f90
files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).
EXAMPLE:
suppose you need to add a new input variable called "pippo"
to the namelist control, then:
1) add pippo to the input_parameters.f90 file containing the
namelist control
INTEGER :: pippo = 0
NAMELIST / control / ....., pippo
remember: always set an initialization value!
2) add pippo to the control_default subroutine
( cantained in module read_namelists.f90 )
subroutine control_default( prog )
...
IF( prog == 'PW' ) pippo = 10
...
end subroutine
this routine set the default value for pippo,
that could vary with the code
3) add pippo to the control_bcast subroutine
( cantained in module read_namelists.f90 )
subroutine control_bcast( )
...
call mp_bcast( pippo )
...
end subroutine
4) add pippo to the control_checkin subroutine
( cantained in module read_namelists.f90 )
subroutine control_checking( prog )
...
IF( pippo < 0 ) &
CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
...
end subroutine
5) Copy the value of pippo in the code internal variables
( file input.f90 )
subroutine iosys()
use input_parameters, only: ...., pippo
use pwcom, only: ....., myvar
...
call read_namelists( 'PW' )
...
myvar = pippo
...
end subroutine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
2003-07-31 21:24:20 +08:00
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MODULE input_cp
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2003-01-20 05:58:50 +08:00
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All namelists and cards moved to Modules/input_parameters.f90 .
From now on, all new input variables should be added
to this module, and then copied to the code internal
variables in the input.f90 subroutine
The namelists and cards parsers are in :
Modules/read_namelists.f90 and Modules/read_cards.f90
files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).
EXAMPLE:
suppose you need to add a new input variable called "pippo"
to the namelist control, then:
1) add pippo to the input_parameters.f90 file containing the
namelist control
INTEGER :: pippo = 0
NAMELIST / control / ....., pippo
remember: always set an initialization value!
2) add pippo to the control_default subroutine
( cantained in module read_namelists.f90 )
subroutine control_default( prog )
...
IF( prog == 'PW' ) pippo = 10
...
end subroutine
this routine set the default value for pippo,
that could vary with the code
3) add pippo to the control_bcast subroutine
( cantained in module read_namelists.f90 )
subroutine control_bcast( )
...
call mp_bcast( pippo )
...
end subroutine
4) add pippo to the control_checkin subroutine
( cantained in module read_namelists.f90 )
subroutine control_checking( prog )
...
IF( pippo < 0 ) &
CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
...
end subroutine
5) Copy the value of pippo in the code internal variables
( file input.f90 )
subroutine iosys()
use input_parameters, only: ...., pippo
use pwcom, only: ....., myvar
...
call read_namelists( 'PW' )
...
myvar = pippo
...
end subroutine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
2003-07-31 21:24:20 +08:00
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IMPLICIT NONE
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SAVE
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2003-01-20 05:58:50 +08:00
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All namelists and cards moved to Modules/input_parameters.f90 .
From now on, all new input variables should be added
to this module, and then copied to the code internal
variables in the input.f90 subroutine
The namelists and cards parsers are in :
Modules/read_namelists.f90 and Modules/read_cards.f90
files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).
EXAMPLE:
suppose you need to add a new input variable called "pippo"
to the namelist control, then:
1) add pippo to the input_parameters.f90 file containing the
namelist control
INTEGER :: pippo = 0
NAMELIST / control / ....., pippo
remember: always set an initialization value!
2) add pippo to the control_default subroutine
( cantained in module read_namelists.f90 )
subroutine control_default( prog )
...
IF( prog == 'PW' ) pippo = 10
...
end subroutine
this routine set the default value for pippo,
that could vary with the code
3) add pippo to the control_bcast subroutine
( cantained in module read_namelists.f90 )
subroutine control_bcast( )
...
call mp_bcast( pippo )
...
end subroutine
4) add pippo to the control_checkin subroutine
( cantained in module read_namelists.f90 )
subroutine control_checking( prog )
...
IF( pippo < 0 ) &
CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
...
end subroutine
5) Copy the value of pippo in the code internal variables
( file input.f90 )
subroutine iosys()
use input_parameters, only: ...., pippo
use pwcom, only: ....., myvar
...
call read_namelists( 'PW' )
...
myvar = pippo
...
end subroutine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
2003-07-31 21:24:20 +08:00
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PRIVATE
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2003-01-20 05:58:50 +08:00
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2003-08-25 06:25:53 +08:00
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PUBLIC :: iosys
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2004-02-17 17:53:14 +08:00
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PUBLIC :: iosys_pseudo
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2004-02-15 18:29:15 +08:00
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PUBLIC :: read_input_file
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2003-01-20 05:58:50 +08:00
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All namelists and cards moved to Modules/input_parameters.f90 .
From now on, all new input variables should be added
to this module, and then copied to the code internal
variables in the input.f90 subroutine
The namelists and cards parsers are in :
Modules/read_namelists.f90 and Modules/read_cards.f90
files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).
EXAMPLE:
suppose you need to add a new input variable called "pippo"
to the namelist control, then:
1) add pippo to the input_parameters.f90 file containing the
namelist control
INTEGER :: pippo = 0
NAMELIST / control / ....., pippo
remember: always set an initialization value!
2) add pippo to the control_default subroutine
( cantained in module read_namelists.f90 )
subroutine control_default( prog )
...
IF( prog == 'PW' ) pippo = 10
...
end subroutine
this routine set the default value for pippo,
that could vary with the code
3) add pippo to the control_bcast subroutine
( cantained in module read_namelists.f90 )
subroutine control_bcast( )
...
call mp_bcast( pippo )
...
end subroutine
4) add pippo to the control_checkin subroutine
( cantained in module read_namelists.f90 )
subroutine control_checking( prog )
...
IF( pippo < 0 ) &
CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
...
end subroutine
5) Copy the value of pippo in the code internal variables
( file input.f90 )
subroutine iosys()
use input_parameters, only: ...., pippo
use pwcom, only: ....., myvar
...
call read_namelists( 'PW' )
...
myvar = pippo
...
end subroutine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
2003-07-31 21:24:20 +08:00
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CONTAINS
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2003-01-20 05:58:50 +08:00
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2004-02-15 18:29:15 +08:00
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! subroutines
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! ----------------------------------------------
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! ----------------------------------------------
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2004-07-06 23:21:25 +08:00
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SUBROUTINE read_input_file( lneb, lsmd, lwf )
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2004-02-15 18:29:15 +08:00
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USE read_namelists_module, ONLY: read_namelists
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USE read_cards_module, ONLY: read_cards
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USE input_parameters, ONLY: calculation
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IMPLICIT NONE
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2004-07-06 23:21:25 +08:00
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LOGICAL, INTENT(OUT) :: lneb, lsmd, lwf
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2004-02-15 18:29:15 +08:00
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! . Read NAMELISTS ..................................................!
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CALL read_namelists( 'CP' )
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! . Read CARDS ......................................................!
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CALL read_cards( 'CP' )
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lneb = ( TRIM( calculation ) == 'neb' )
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2004-06-30 02:12:51 +08:00
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lsmd = ( TRIM( calculation ) == 'smd' )
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2004-07-06 23:21:25 +08:00
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lwf = ( TRIM( calculation ) == 'cp-wf' )
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2004-02-15 18:29:15 +08:00
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RETURN
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END SUBROUTINE
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2004-06-01 01:52:55 +08:00
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subroutine iosys_pseudo( psfile_ , pseudo_dir_ , nsp_ )
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use input_parameters, only: atom_pfile, pseudo_dir, ntyp
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2004-02-17 17:53:14 +08:00
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use parameters, only: nsx
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implicit none
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2004-10-26 17:32:48 +08:00
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character(len=256) :: psfile_ ( nsx ) , pseudo_dir_
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2004-06-01 01:52:55 +08:00
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integer :: nsp_
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2004-02-17 17:53:14 +08:00
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nsp_ = ntyp
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psfile_= ' '
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psfile_ ( 1:nsp_ ) = atom_pfile( 1:nsp_ )
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pseudo_dir_ = pseudo_dir
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2004-02-19 01:00:32 +08:00
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!
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! read in pseudopotentials and wavefunctions files
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!
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call readpp()
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2004-02-17 17:53:14 +08:00
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return
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end subroutine
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2004-06-30 02:12:51 +08:00
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!-----------------------------------------------------------------------
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2004-11-02 00:43:29 +08:00
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subroutine iosys( )
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! this subroutine copies variables from input module to other modules
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! -------------------------------------------------------------------
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2004-06-30 02:12:51 +08:00
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use input_parameters, only: &
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nr1, nr2, nr3, greash, press, nr2s, nr3s, nr1s, tolp, temph, grease, &
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2004-09-13 16:49:06 +08:00
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tempw, fnoseh, amprp, greasp, tranp, atomic_positions, nelec, &
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2004-11-02 00:43:29 +08:00
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if_pos, rd_ht, trd_ht, a, b, c, cosab, cosac, cosbc, cell_symmetry, nelup, &
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neldw, occupations, f_inp, pos, nr3b, pseudo_dir, &
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2004-08-27 18:20:42 +08:00
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nr1b, nr2b, sp_pos, atom_mass, atom_pfile, iprint, isave, orthogonalization, &
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2004-06-30 02:12:51 +08:00
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electron_velocities, startingwfc, ndr, ndw, ion_dynamics, ion_damping, &
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cell_velocities, electron_dynamics, electron_damping, ion_velocities, &
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celldm, nbnd, nspin, calculation, ntyp, ibrav, restart_mode, ion_positions, &
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nstep, ecutwfc, ecutrho, ampre, ortho_eps, ortho_max, wmass, qcutz, q2sigma, &
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ecfixed, ekincw, fnosep, nat, tstress, disk_io, fnosee, ion_temperature, &
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cell_temperature, cell_dofree, cell_dynamics, cell_damping, electron_temperature, &
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2004-09-23 22:11:33 +08:00
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dt, emass, emass_cutoff, ion_radius, verbosity, tprnfor, &
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2004-06-30 02:12:51 +08:00
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ekin_conv_thr, etot_conv_thr, max_seconds, na_inp, rd_pos, atom_label, rd_vel, &
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2004-06-30 16:49:41 +08:00
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smd_polm, smd_kwnp, smd_linr, smd_stcd, smd_stcd1, smd_stcd2, smd_stcd3, smd_codf, &
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2004-06-30 02:12:51 +08:00
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smd_forf, smd_smwf, smd_lmfreq, smd_tol, smd_maxlm, smd_smcp, smd_smopt, smd_smlm, &
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2004-11-15 20:13:22 +08:00
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num_of_images, smd_ene_ini, smd_ene_fin, title
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2004-06-30 02:12:51 +08:00
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2004-11-02 00:43:29 +08:00
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use constants, only: pi, scmass, factem, eps8, uma_au, terahertz
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2004-11-15 20:13:22 +08:00
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use parameters, only: natx
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2004-11-02 00:43:29 +08:00
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2004-06-30 02:12:51 +08:00
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use io_global, only: ionode, stdout
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2004-11-02 00:43:29 +08:00
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2004-11-24 20:01:21 +08:00
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use control_flags, only: &
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tconvthrs, lneb, lsmd, taurdr, tzerop, tzeroe, tzeroc, nbeg, &
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tprnfor_ => tprnfor, &
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2004-11-02 00:43:29 +08:00
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ndr_ => ndr, &
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ndw_ => ndw, &
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nomore_ => nomore, &
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iprint_ => iprint, &
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iprsta_ => iprsta, &
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isave_ => isave, &
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tortho_ => tortho, &
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ortho_eps_ => ortho_eps, &
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ortho_max_ => ortho_max, &
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trane_ => trane, &
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ampre_ => ampre, &
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tranp_ => tranp, &
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amprp_ => amprp, &
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tfor_ => tfor, &
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tsdp_ => tsdp, &
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tcp_ => tcp, &
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tcap_ => tcap, &
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tolp_ => tolp, &
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trhor_ => trhor, &
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trhow_ => trhow, &
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tvlocw_ => tvlocw, &
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tnosep_ => tnosep, &
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tnosee_ => tnosee, &
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tnoseh_ => tnoseh, &
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tpre_ => tpre, &
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thdyn_ => thdyn, &
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tsde_ => tsde
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2004-06-30 02:12:51 +08:00
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use mp, only: mp_bcast
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2004-11-02 00:43:29 +08:00
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!
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2004-06-30 02:12:51 +08:00
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USE check_stop, ONLY: check_stop_init
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2004-11-02 00:43:29 +08:00
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!
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USE ions_base, ONLY: ions_base_init, tau_srt, ind_srt, &
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rcmax_ => rcmax, &
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fricp_ => fricp, &
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greasp_ => greasp
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2004-11-24 20:01:21 +08:00
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!
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2004-11-02 00:43:29 +08:00
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USE ions_positions, ONLY: &
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tau0_ => tau0
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!
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USE cell_base, ONLY: cell_base_init, a1, a2, a3, &
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press_ => press, &
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frich_ => frich, &
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greash_ => greash, &
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wmass_ => wmass, &
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thdiag_ => thdiag, &
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iforceh_ => iforceh
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USE cell_nose, ONLY: &
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qnh_ => qnh, &
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temph_ => temph
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2004-10-14 16:38:05 +08:00
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use gvecw, only: agg => ecutz, sgg => ecsig, e0gg => ecfix
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2004-11-02 00:43:29 +08:00
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USE time_step, ONLY: set_time_step, &
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delt_ => delt
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USE cp_electronic_mass, only: &
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emass_ => emass, &
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emaec_ => emass_cutoff
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USE wave_base, ONLY: &
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frice_ => frice, &
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grease_ => grease
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USE ions_nose, ONLY: &
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qnp_ => qnp, &
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tempw_ => tempw
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USE electrons_base, ONLY: &
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nupdwn_ => nupdwn, &
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iupdwn_ => iupdwn, &
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nel_ => nel, &
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n_ => nbnd, &
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nx_ => nbndx, &
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f_ => f, &
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ispin_ => fspin, &
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nspin_ => nspin
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USE electrons_nose, ONLY: &
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qne_ => qne, &
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ekincw_ => ekincw
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USE path_variables, ONLY: &
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sm_p_ => smd_p, &
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smcp_ => smd_cp, &
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smlm_ => smd_lm, &
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smopt_ => smd_opt, &
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linr_ => smd_linr, &
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polm_ => smd_polm, &
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kwnp_ => smd_kwnp, &
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codfreq_ => smd_codfreq, &
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|
|
forfreq_ => smd_forfreq, &
|
|
|
|
|
smwfreq_ => smd_wfreq, &
|
|
|
|
|
tol_ => smd_tol, &
|
|
|
|
|
lmfreq_ => smd_lmfreq, &
|
|
|
|
|
maxlm_ => smd_maxlm, &
|
|
|
|
|
ene_ini_ => smd_ene_ini, &
|
|
|
|
|
ene_fin_ => smd_ene_fin
|
2004-11-15 20:13:22 +08:00
|
|
|
USE printout_base, ONLY: &
|
|
|
|
|
title_ => title
|
2004-11-02 00:43:29 +08:00
|
|
|
|
2004-11-24 20:01:21 +08:00
|
|
|
USE grid_dimensions, ONLY: &
|
|
|
|
|
nnrx, & ! variable is used to workaround internal compiler error (IBM xlf)
|
|
|
|
|
nr1_ => nr1, &
|
|
|
|
|
nr2_ => nr2, &
|
|
|
|
|
nr3_ => nr3
|
|
|
|
|
USE smallbox_grid_dimensions, ONLY: &
|
|
|
|
|
nnrbx, & ! variable is used to workaround internal compiler error (IBM xlf)
|
|
|
|
|
nr1b_ => nr1b, &
|
|
|
|
|
nr2b_ => nr2b, &
|
|
|
|
|
nr3b_ => nr3b
|
|
|
|
|
USE smooth_grid_dimensions, ONLY: &
|
|
|
|
|
nnrsx, & ! variable is used to workaround internal compiler error (IBM xlf)
|
|
|
|
|
nr1s_ => nr1s, &
|
|
|
|
|
nr2s_ => nr2s, &
|
|
|
|
|
nr3s_ => nr3s
|
|
|
|
|
!
|
|
|
|
|
USE io_files, ONLY: &
|
|
|
|
|
ntypx, & ! variable is used to workaround internal compiler error (IBM xlf)
|
|
|
|
|
pseudo_dir_ => pseudo_dir , &
|
|
|
|
|
psfile_ => psfile
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
!
|
|
|
|
|
implicit none
|
|
|
|
|
!
|
|
|
|
|
!
|
|
|
|
|
! local variables
|
|
|
|
|
!
|
|
|
|
|
|
2004-11-15 20:13:22 +08:00
|
|
|
real(kind=8) :: ocp, fsum
|
2004-11-02 00:43:29 +08:00
|
|
|
integer :: i, ia, is, iss, in, isa
|
|
|
|
|
real(kind=8) :: alat_
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
|
|
|
|
! Subroutine body
|
|
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-15 20:13:22 +08:00
|
|
|
title_ = title ! simulation title
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
IF( TRIM( calculation ) == 'nscf' ) trhor_ = .true.
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
|
|
|
|
! translate from input to internals of SMCP,
|
|
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
! ... SM_P
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
|
|
|
|
sm_p_ = num_of_images -1
|
|
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
! ... what to do
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
smcp_ = smd_smcp
|
|
|
|
|
smopt_ = smd_smopt
|
|
|
|
|
smlm_ = smd_smlm
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
! ... initial path info
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
linr_ = smd_linr
|
|
|
|
|
polm_ = smd_polm
|
|
|
|
|
kwnp_ = smd_kwnp
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
! ... Frequencey of wiriting
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
codfreq_ = smd_codf
|
|
|
|
|
forfreq_ = smd_forf
|
|
|
|
|
smwfreq_ = smd_smwf
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
! ... Lagrange multiplier info.
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
lmfreq_ = smd_lmfreq
|
|
|
|
|
tol_ = smd_tol
|
|
|
|
|
maxlm_ = smd_maxlm
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
! ... if smlm
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
IF(smd_smlm) THEN
|
2004-11-15 20:13:22 +08:00
|
|
|
IF(smd_ene_ini >= 0.d0 .OR. smd_ene_fin >= 0.d0) &
|
|
|
|
|
& CALL errore(' start : ',' Check : ene_ini & ene_fin ', 1 )
|
2004-06-30 02:12:51 +08:00
|
|
|
ENDIF
|
2004-11-02 00:43:29 +08:00
|
|
|
!
|
|
|
|
|
ene_ini_ = smd_ene_ini
|
|
|
|
|
ene_fin_ = smd_ene_fin
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
!
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
! ... Set cell base module
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
if( .not. lneb ) then
|
2004-11-02 00:43:29 +08:00
|
|
|
CALL cell_base_init( ibrav , celldm , trd_ht, cell_symmetry, rd_ht, &
|
|
|
|
|
a, b, c, cosab, cosac, cosbc , alat_ )
|
2004-07-23 20:29:51 +08:00
|
|
|
end if
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
! ... Set ions base module
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
if( .not. lneb ) then
|
|
|
|
|
CALL ions_base_init( ntyp , nat , na_inp , sp_pos , rd_pos , rd_vel, atom_mass, &
|
|
|
|
|
atom_label, if_pos, atomic_positions , alat_ , a1, a2, a3 )
|
|
|
|
|
end if
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
! ... Set Values for bands and spin
|
|
|
|
|
|
|
|
|
|
n_ = nbnd * nspin
|
|
|
|
|
nspin_ = nspin
|
|
|
|
|
|
|
|
|
|
! ... Set Values for the cutoff
|
|
|
|
|
|
2004-10-14 16:38:05 +08:00
|
|
|
CALL ecutoffs_setup( ecutwfc, ecutrho, ecfixed, qcutz, q2sigma )
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
ampre_ = ampre
|
|
|
|
|
SELECT CASE ( restart_mode )
|
|
|
|
|
CASE ('from_scratch')
|
2004-11-02 00:43:29 +08:00
|
|
|
nbeg = -2
|
2004-06-30 02:12:51 +08:00
|
|
|
nomore_ = nstep
|
|
|
|
|
trane_ = ( startingwfc == 'random' )
|
|
|
|
|
if ( ampre_ == 0.d0 ) ampre_ = 0.02
|
|
|
|
|
CASE ('reset_counters')
|
2004-11-02 00:43:29 +08:00
|
|
|
nbeg = 0
|
2004-06-30 02:12:51 +08:00
|
|
|
nomore_ = nstep
|
|
|
|
|
CASE ('restart')
|
2004-11-02 00:43:29 +08:00
|
|
|
nbeg = 1
|
2004-06-30 02:12:51 +08:00
|
|
|
nomore_ = nstep
|
|
|
|
|
if ( ion_positions == 'from_input' ) then
|
|
|
|
|
taurdr = .TRUE.
|
2004-11-02 00:43:29 +08:00
|
|
|
nbeg = -1
|
2004-06-30 02:12:51 +08:00
|
|
|
end if
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown restart_mode '//trim(restart_mode), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
|
2004-11-15 20:13:22 +08:00
|
|
|
ndr_ = ndr
|
|
|
|
|
ndw_ = ndw
|
2004-06-30 02:12:51 +08:00
|
|
|
iprint_ = iprint
|
|
|
|
|
|
|
|
|
|
IF( .NOT. lneb ) THEN
|
|
|
|
|
CALL check_stop_init( max_seconds )
|
|
|
|
|
END IF
|
|
|
|
|
|
|
|
|
|
! ... TORTHO
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( orthogonalization )
|
|
|
|
|
CASE ('Gram-Schmidt')
|
|
|
|
|
tortho_ = .FALSE.
|
|
|
|
|
CASE ('ortho')
|
|
|
|
|
tortho_ = .TRUE.
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown orthogonalization '//&
|
|
|
|
|
trim(orthogonalization), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( electron_velocities )
|
|
|
|
|
CASE ('default')
|
|
|
|
|
continue
|
|
|
|
|
CASE ('zero')
|
|
|
|
|
print '("Warning: electron_velocities keyword has no effect")'
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' electron_velocities='// &
|
|
|
|
|
trim(electron_velocities)//' not implemented', 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
! ... TSDE
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( electron_dynamics )
|
|
|
|
|
CASE ('sd')
|
|
|
|
|
tsde_ = .TRUE.
|
|
|
|
|
frice_ = 0.d0
|
|
|
|
|
CASE ('verlet')
|
|
|
|
|
tsde_ = .FALSE.
|
|
|
|
|
frice_ = 0.d0
|
|
|
|
|
CASE ('damp')
|
|
|
|
|
tsde_ = .FALSE.
|
|
|
|
|
frice_ = electron_damping
|
|
|
|
|
CASE ('none')
|
|
|
|
|
tsde_ = .FALSE.
|
|
|
|
|
frice_ = 0.d0
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown electron_dynamics '//&
|
|
|
|
|
trim(electron_dynamics),1)
|
|
|
|
|
END SELECT
|
|
|
|
|
|
2004-09-13 16:49:06 +08:00
|
|
|
SELECT CASE ( electron_velocities )
|
|
|
|
|
CASE ('zero')
|
|
|
|
|
tzeroe = .TRUE.
|
|
|
|
|
CASE ('default')
|
|
|
|
|
tzeroe = .FALSE.
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown electron_velocities '//&
|
|
|
|
|
trim(electron_dynamics),1)
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
! Ion velocities
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( ion_velocities )
|
|
|
|
|
CASE ('default')
|
|
|
|
|
tcap_ = .false.
|
|
|
|
|
CASE ('random')
|
|
|
|
|
tcap_ = .true.
|
|
|
|
|
CASE ('zero')
|
2004-09-13 16:49:06 +08:00
|
|
|
tzerop = .TRUE.
|
2004-06-30 02:12:51 +08:00
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown ion_velocities '//trim(ion_velocities),1)
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
! ... TFOR TSDP
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( ion_dynamics )
|
|
|
|
|
CASE ('sd')
|
|
|
|
|
tsdp_ = .TRUE.
|
|
|
|
|
tfor_ = .TRUE.
|
|
|
|
|
fricp_= 0.d0
|
|
|
|
|
CASE ('verlet')
|
|
|
|
|
tsdp_ = .FALSE.
|
|
|
|
|
tfor_ = .TRUE.
|
|
|
|
|
fricp_= 0.d0
|
|
|
|
|
CASE ('damp')
|
|
|
|
|
tsdp_ = .FALSE.
|
|
|
|
|
tfor_ = .TRUE.
|
|
|
|
|
fricp_= ion_damping
|
|
|
|
|
CASE ('none')
|
|
|
|
|
tsdp_ = .FALSE.
|
|
|
|
|
tfor_ = .FALSE.
|
|
|
|
|
fricp_= 0.d0
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown ion_dynamics '//trim(ion_dynamics), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( cell_velocities )
|
|
|
|
|
CASE ('default')
|
2004-09-13 16:49:06 +08:00
|
|
|
tzeroc = .FALSE.
|
2004-06-30 02:12:51 +08:00
|
|
|
CASE ('zero')
|
2004-09-13 16:49:06 +08:00
|
|
|
tzeroc = .TRUE.
|
2004-06-30 02:12:51 +08:00
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown cell_velocities '//trim(cell_velocities),1)
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
! For SMD
|
|
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
IF( lsmd ) THEN
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( cell_dynamics )
|
|
|
|
|
CASE ('none')
|
|
|
|
|
tpre_ = .FALSE.
|
|
|
|
|
thdyn_= .FALSE.
|
|
|
|
|
frich_= 0.d0
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' smiosys ',' cell_dynamics not implemented : '//trim(cell_dynamics), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
ELSE
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( cell_dynamics )
|
|
|
|
|
CASE ('sd')
|
|
|
|
|
tpre_ = .TRUE.
|
|
|
|
|
thdyn_= .TRUE.
|
|
|
|
|
frich_= 0.d0
|
|
|
|
|
CASE ('pr')
|
|
|
|
|
tpre_ = .TRUE.
|
|
|
|
|
thdyn_= .TRUE.
|
|
|
|
|
frich_= 0.d0
|
|
|
|
|
CASE ('damp-pr')
|
|
|
|
|
tpre_ = .TRUE.
|
|
|
|
|
thdyn_= .TRUE.
|
|
|
|
|
frich_ = cell_damping
|
|
|
|
|
CASE ('none')
|
|
|
|
|
tpre_ = .FALSE.
|
|
|
|
|
thdyn_= .FALSE.
|
|
|
|
|
frich_= 0.d0
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown cell_dynamics '//trim(cell_dynamics), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
END IF
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( electron_temperature )
|
|
|
|
|
! temperature control of electrons via Nose' thermostat
|
|
|
|
|
! EKINW (REAL(DBL)) average kinetic energy (in atomic units)
|
|
|
|
|
! FNOSEE (REAL(DBL)) frequency (in terahertz)
|
|
|
|
|
CASE ('nose')
|
|
|
|
|
tnosee_ = .TRUE.
|
|
|
|
|
CASE ('not_controlled')
|
|
|
|
|
tnosee_ = .FALSE.
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown electron_temperature '//&
|
|
|
|
|
trim(electron_temperature), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( ion_temperature )
|
|
|
|
|
! temperature control of ions via Nose' thermostat
|
|
|
|
|
! TEMPW (REAL(DBL)) frequency (in which units?)
|
|
|
|
|
! FNOSEP (REAL(DBL)) temperature (in which units?)
|
|
|
|
|
CASE ('nose')
|
|
|
|
|
tnosep_ = .TRUE.
|
|
|
|
|
tcp_ = .false.
|
|
|
|
|
CASE ('not_controlled')
|
|
|
|
|
tnosep_ = .FALSE.
|
|
|
|
|
tcp_ = .false.
|
|
|
|
|
CASE ('rescaling' )
|
|
|
|
|
tnosep_ = .FALSE.
|
|
|
|
|
tcp_ = .true.
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown ion_temperature '//&
|
|
|
|
|
trim(ion_temperature), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( cell_temperature )
|
|
|
|
|
! cell temperature control of ions via Nose' thermostat
|
|
|
|
|
! FNOSEH (REAL(DBL)) frequency (in which units?)
|
|
|
|
|
! TEMPH (REAL(DBL)) temperature (in which units?)
|
|
|
|
|
CASE ('nose')
|
|
|
|
|
tnoseh_ = .TRUE.
|
|
|
|
|
CASE ('not_controlled')
|
|
|
|
|
tnoseh_ = .FALSE.
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown cell_temperature '//&
|
|
|
|
|
trim(cell_temperature), 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( cell_dofree )
|
|
|
|
|
CASE ('all')
|
|
|
|
|
thdiag_ =.false.
|
|
|
|
|
CASE ('xyz')
|
|
|
|
|
thdiag_ =.true.
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' unknown cell_dofree '//trim(cell_dofree), 1 )
|
|
|
|
|
END SELECT
|
2004-08-27 18:20:42 +08:00
|
|
|
if(thdyn_) then
|
|
|
|
|
if(thdiag_) then
|
|
|
|
|
iforceh_=0
|
|
|
|
|
do i=1,3
|
|
|
|
|
iforceh_(i,i)=1
|
|
|
|
|
enddo
|
|
|
|
|
else
|
|
|
|
|
iforceh_=1
|
|
|
|
|
endif
|
|
|
|
|
endif
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
! ... radii, masses
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
DO is = 1, ntyp
|
2004-06-30 02:12:51 +08:00
|
|
|
rcmax_ (is) = ion_radius(is)
|
|
|
|
|
IF( ion_radius(is) <= 0.d0 ) THEN
|
|
|
|
|
CALL errore(' iosys ',' invalid ion_radius ', is)
|
|
|
|
|
END IF
|
|
|
|
|
END DO
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
! compatibility between FPMD and CP90
|
|
|
|
|
!
|
|
|
|
|
|
2004-09-13 16:49:06 +08:00
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
tconvthrs%active = .FALSE.
|
|
|
|
|
IF( ion_dynamics == 'none' .AND. cell_dynamics == 'none' ) THEN
|
|
|
|
|
tconvthrs%ekin = ekin_conv_thr
|
|
|
|
|
tconvthrs%derho = etot_conv_thr
|
|
|
|
|
tconvthrs%force = 10d+10
|
|
|
|
|
tconvthrs%active = .TRUE.
|
|
|
|
|
tconvthrs%nstep = 1
|
|
|
|
|
END IF
|
|
|
|
|
|
2004-08-27 18:20:42 +08:00
|
|
|
isave_ = isave
|
2004-06-30 02:12:51 +08:00
|
|
|
tprnfor_ = tprnfor
|
|
|
|
|
if ( trim( verbosity ) == 'high' ) then
|
|
|
|
|
iprsta_ = 3
|
|
|
|
|
else
|
|
|
|
|
iprsta_ = 1
|
|
|
|
|
end if
|
2004-11-02 00:43:29 +08:00
|
|
|
CALL set_time_step( dt )
|
2004-06-30 02:12:51 +08:00
|
|
|
emass_ = emass
|
2004-11-02 00:43:29 +08:00
|
|
|
emaec_ = emass_cutoff
|
|
|
|
|
ortho_eps_ = ortho_eps
|
|
|
|
|
ortho_max_ = ortho_max
|
2004-08-27 18:20:42 +08:00
|
|
|
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
if ( tstress ) tpre_ = .true.
|
|
|
|
|
trhow_ = ( trim( disk_io ) == 'high' )
|
|
|
|
|
tvlocw_ = .false. ! temporaneo
|
|
|
|
|
!
|
|
|
|
|
qne_ = 0.0d0
|
|
|
|
|
qnp_ = 0.0d0
|
|
|
|
|
qnh_ = 0.0d0
|
|
|
|
|
if( fnosee > 0.0d0 ) qne_ = 4.d0*ekincw/(fnosee*(2.d0*pi)*terahertz)**2
|
|
|
|
|
if( fnosep > 0.0d0 ) qnp_ = 2.d0*(3*nat)*tempw/factem/(fnosep*(2.d0*pi)*terahertz)**2
|
|
|
|
|
if( fnoseh > 0.0d0 ) qnh_ = 2.d0*(3*3 )*temph/factem/(fnoseh*(2.d0*pi)*terahertz)**2
|
|
|
|
|
tempw_ = tempw
|
|
|
|
|
temph_ = temph
|
|
|
|
|
ekincw_ = ekincw
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
tranp_ ( 1 : ntyp ) = tranp ( 1 : ntyp )
|
|
|
|
|
amprp_ ( 1 : ntyp ) = amprp ( 1 : ntyp )
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
grease_ = grease
|
2004-06-30 02:12:51 +08:00
|
|
|
greasp_ = greasp
|
|
|
|
|
tolp_ = tolp
|
|
|
|
|
greash_ = greash
|
|
|
|
|
press_ = press
|
|
|
|
|
|
|
|
|
|
nr1_ = nr1
|
|
|
|
|
nr2_ = nr2
|
|
|
|
|
nr3_ = nr3
|
|
|
|
|
nr1s_ = nr1s
|
|
|
|
|
nr2s_ = nr2s
|
|
|
|
|
nr3s_ = nr3s
|
|
|
|
|
nr1b_ = nr1b
|
|
|
|
|
nr2b_ = nr2b
|
|
|
|
|
nr3b_ = nr3b
|
|
|
|
|
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
! set pseudopotentials file and directory
|
2004-06-30 02:12:51 +08:00
|
|
|
!
|
2004-11-02 00:43:29 +08:00
|
|
|
pseudo_dir_ = pseudo_dir
|
|
|
|
|
psfile_= ' '
|
|
|
|
|
psfile_ ( 1:ntyp ) = atom_pfile( 1:ntyp )
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
IF( lsmd ) THEN
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
! How to obtain the initial trial path.
|
|
|
|
|
!
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
IF(smd_smopt) THEN
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
CALL init_path(sm_p_,kwnp_,smd_stcd,ntyp,nat,alat_,nbeg,1)
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
ELSEIF(smd_linr) THEN
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
CALL init_path(sm_p_,kwnp_,smd_stcd,ntyp,nat,alat_,nbeg,2)
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
ELSEIF(smd_polm .AND. (smd_kwnp < num_of_images) ) THEN
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
CALL init_path(sm_p_,kwnp_,smd_stcd,ntyp,nat,alat_,nbeg,3)
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
ELSEIF(smd_kwnp == num_of_images ) THEN
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
CALL init_path(sm_p_,kwnp_,smd_stcd,ntyp,nat,alat_,nbeg,4)
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
ENDIF
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-07-23 20:29:51 +08:00
|
|
|
ELSE
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
tau0_ = 0.0d0
|
|
|
|
|
tau0_ ( 1:3 , 1:nat ) = tau_srt ( 1:3 , 1:nat )
|
2004-07-23 20:29:51 +08:00
|
|
|
|
|
|
|
|
END IF
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-08-27 18:20:42 +08:00
|
|
|
! ... Set the default value for the cell mass
|
|
|
|
|
wmass_ = wmass
|
|
|
|
|
IF( wmass_ == 0.d0 ) THEN
|
|
|
|
|
wmass_ = 3.d0 / (4.d0 * pi**2 ) * SUM( atom_mass(1:ntyp)*na_inp(1:ntyp) )
|
|
|
|
|
wmass_ = wmass_ * UMA_AU
|
|
|
|
|
WRITE( stdout,999) wmass_
|
|
|
|
|
ELSE
|
|
|
|
|
WRITE( stdout,998) wmass_
|
|
|
|
|
END IF
|
|
|
|
|
998 format(' wmass (read from input) = ',f15.2,/)
|
|
|
|
|
999 format(' wmass (calculated) = ',f15.2,/)
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
|
|
|
|
|
!
|
|
|
|
|
!
|
|
|
|
|
! set occupancies
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
IF( nelec < 1 ) THEN
|
|
|
|
|
CALL errore(' iosys ',' nelec less than 1 ', int(nelec) )
|
|
|
|
|
END IF
|
|
|
|
|
IF( nint(nelec) - nelec > eps8 ) THEN
|
|
|
|
|
CALL errore(' iosys ',' nelec must be integer', int(nelec) )
|
|
|
|
|
END IF
|
|
|
|
|
|
|
|
|
|
if( mod( n_ , 2 ) .ne. 0 ) then
|
|
|
|
|
nx_ = n_ + 1
|
|
|
|
|
else
|
|
|
|
|
nx_= n_
|
|
|
|
|
end if
|
|
|
|
|
|
2004-11-02 00:43:29 +08:00
|
|
|
ALLOCATE( f_ ( nx_ ) )
|
|
|
|
|
ALLOCATE( ispin_ ( nx_ ) )
|
|
|
|
|
f_ = 0.0d0
|
|
|
|
|
ispin_ = 0
|
|
|
|
|
|
2004-06-30 02:12:51 +08:00
|
|
|
iupdwn_ ( 1 ) = 1
|
|
|
|
|
nel_ = 0
|
|
|
|
|
|
|
|
|
|
SELECT CASE ( TRIM(occupations) )
|
|
|
|
|
CASE ('bogus')
|
|
|
|
|
!
|
|
|
|
|
! empty-states calculation: occupancies have a (bogus) finite value
|
|
|
|
|
!
|
|
|
|
|
! bogus to ensure \sum_i f_i = Nelec (nelec is integer)
|
|
|
|
|
!
|
|
|
|
|
f_ ( : ) = nelec / n_
|
|
|
|
|
nel_ (1) = nint(nelec)
|
|
|
|
|
nupdwn_ (1) = n_
|
|
|
|
|
if ( nspin_ == 2 ) then
|
|
|
|
|
!
|
|
|
|
|
! bogus to ensure Nelec = Nup + Ndw
|
|
|
|
|
!
|
|
|
|
|
nel_ (1) = ( nint(nelec) + 1 ) / 2
|
|
|
|
|
nel_ (2) = nint(nelec) / 2
|
|
|
|
|
nupdwn_ (1)=nbnd
|
|
|
|
|
nupdwn_ (2)=nbnd
|
|
|
|
|
iupdwn_ (2)=nbnd+1
|
|
|
|
|
end if
|
|
|
|
|
CASE ('from_input')
|
|
|
|
|
!
|
|
|
|
|
! occupancies have been read from input
|
|
|
|
|
!
|
|
|
|
|
f_ ( 1:nbnd ) = f_inp( 1:nbnd, 1 )
|
|
|
|
|
if( nspin_ == 2 ) f_ ( nbnd+1 : 2*nbnd ) = f_inp( 1:nbnd, 2 )
|
|
|
|
|
if( nelec == 0.d0 ) nelec = SUM ( f_ ( 1:n_ ) )
|
|
|
|
|
if( nspin_ == 2 .and. nelup == 0) nelup = SUM ( f_ ( 1:nbnd ) )
|
|
|
|
|
if( nspin_ == 2 .and. neldw == 0) neldw = SUM ( f_ ( nbnd+1 : 2*nbnd ) )
|
|
|
|
|
|
|
|
|
|
if( nspin_ == 1 ) then
|
|
|
|
|
nel_ (1) = nint(nelec)
|
|
|
|
|
nupdwn_ (1) = n_
|
|
|
|
|
else
|
|
|
|
|
IF ( ABS (nelup + neldw - nelec) > eps8 ) THEN
|
|
|
|
|
CALL errore(' iosys ',' wrong # of up and down spin', 1 )
|
|
|
|
|
END IF
|
|
|
|
|
nel_ (1) = nint(nelup)
|
|
|
|
|
nel_ (2) = nint(neldw)
|
|
|
|
|
nupdwn_ (1)=nbnd
|
|
|
|
|
nupdwn_ (2)=nbnd
|
|
|
|
|
iupdwn_ (2)=nbnd+1
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
|
|
CASE ('fixed')
|
|
|
|
|
|
|
|
|
|
if( nspin_ == 1 ) then
|
|
|
|
|
nel_ (1) = nint(nelec)
|
|
|
|
|
nupdwn_ (1) = n_
|
|
|
|
|
else
|
|
|
|
|
IF ( nelup + neldw /= nelec ) THEN
|
|
|
|
|
CALL errore(' iosys ',' wrong # of up and down spin', 1 )
|
|
|
|
|
END IF
|
|
|
|
|
nel_ (1) = nint(nelup)
|
|
|
|
|
nel_ (2) = nint(neldw)
|
|
|
|
|
nupdwn_ (1)=nbnd
|
|
|
|
|
nupdwn_ (2)=nbnd
|
|
|
|
|
iupdwn_ (2)=nbnd+1
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
|
|
! ocp = 2 for spinless systems, ocp = 1 for spin-polarized systems
|
|
|
|
|
ocp = 2.d0 / nspin_
|
|
|
|
|
! default filling: attribute ocp electrons to each states
|
|
|
|
|
! until the good number of electrons is reached
|
|
|
|
|
do iss = 1, nspin_
|
|
|
|
|
fsum = 0.0d0
|
|
|
|
|
do in = iupdwn_ ( iss ), iupdwn_ ( iss ) - 1 + nupdwn_ ( iss )
|
|
|
|
|
if ( fsum + ocp < nel_ ( iss ) + 0.0001 ) then
|
|
|
|
|
f_ (in) = ocp
|
|
|
|
|
else
|
|
|
|
|
f_ (in) = max( nel_ ( iss ) - fsum, 0.d0 )
|
|
|
|
|
end if
|
|
|
|
|
fsum=fsum + f_(in)
|
|
|
|
|
end do
|
|
|
|
|
end do
|
|
|
|
|
|
|
|
|
|
CASE DEFAULT
|
|
|
|
|
CALL errore(' iosys ',' occupation method not implemented', 1 )
|
|
|
|
|
END SELECT
|
|
|
|
|
|
|
|
|
|
do iss = 1, nspin_
|
|
|
|
|
do in = iupdwn_(iss), iupdwn_(iss) - 1 + nupdwn_(iss)
|
|
|
|
|
ispin_(in) = iss
|
|
|
|
|
end do
|
|
|
|
|
end do
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
! --------------------------------------------------------
|
|
|
|
|
! print out heading
|
|
|
|
|
!
|
2004-11-02 00:43:29 +08:00
|
|
|
WRITE( stdout,500) nbeg , nomore_ , iprint_ , ndr_ , ndw_
|
2004-06-30 02:12:51 +08:00
|
|
|
WRITE( stdout,505) delt_
|
|
|
|
|
WRITE( stdout,510) emass_ , emaec_
|
|
|
|
|
!
|
|
|
|
|
if( tortho_ ) then
|
2004-11-02 00:43:29 +08:00
|
|
|
WRITE( stdout,511) ortho_eps_ , ortho_max_
|
2004-06-30 02:12:51 +08:00
|
|
|
else
|
|
|
|
|
WRITE( stdout,512)
|
|
|
|
|
endif
|
|
|
|
|
!
|
|
|
|
|
if( tsde_ ) then
|
|
|
|
|
WRITE( stdout,513)
|
|
|
|
|
else
|
|
|
|
|
if ( tnosee_ ) frice_ = 0.
|
|
|
|
|
WRITE( stdout,509)
|
|
|
|
|
WRITE( stdout,514) frice_ , grease_
|
|
|
|
|
endif
|
|
|
|
|
!
|
|
|
|
|
if ( trhor_ ) then
|
|
|
|
|
WRITE( stdout,720)
|
|
|
|
|
endif
|
|
|
|
|
!
|
|
|
|
|
if( .not. trhor_ .and. trhow_ )then
|
|
|
|
|
WRITE( stdout,721)
|
|
|
|
|
endif
|
|
|
|
|
!
|
|
|
|
|
if( tvlocw_ )then
|
|
|
|
|
WRITE( stdout,722)
|
|
|
|
|
endif
|
|
|
|
|
!
|
|
|
|
|
if( trane_ ) then
|
|
|
|
|
WRITE( stdout,515) ampre_
|
|
|
|
|
endif
|
|
|
|
|
WRITE( stdout,516)
|
2004-11-02 00:43:29 +08:00
|
|
|
do is =1, ntyp
|
2004-06-30 02:12:51 +08:00
|
|
|
if(tranp_(is)) WRITE( stdout,517) is, amprp_(is)
|
|
|
|
|
end do
|
|
|
|
|
!
|
|
|
|
|
if(tfor_) then
|
|
|
|
|
if(tnosep_) fricp_ = 0.
|
|
|
|
|
WRITE( stdout,520)
|
|
|
|
|
if(tsdp_)then
|
|
|
|
|
WRITE( stdout,521)
|
|
|
|
|
else
|
|
|
|
|
WRITE( stdout,522) fricp_ , greasp_
|
|
|
|
|
endif
|
|
|
|
|
else
|
|
|
|
|
WRITE( stdout,518)
|
|
|
|
|
endif
|
|
|
|
|
!
|
|
|
|
|
if( tfor_ ) then
|
|
|
|
|
if(( tcp_ .or. tcap_ .or. tnosep_ ) .and. tsdp_ ) then
|
|
|
|
|
call errore(' main',' t contr. for ions when tsdp=.t.',0)
|
|
|
|
|
endif
|
|
|
|
|
if(.not. tcp_ .and. .not. tcap_ .and. .not. tnosep_ ) then
|
|
|
|
|
WRITE( stdout,550)
|
|
|
|
|
else if(tcp_ .and. tcap_ ) then
|
|
|
|
|
call errore(' main',' tcp and tcap both true',0)
|
|
|
|
|
else if(tcp_ .and. tnosep_ ) then
|
|
|
|
|
call errore(' main',' tcp and tnosep both true',0)
|
|
|
|
|
else if(tcap_ .and. tnosep_ ) then
|
|
|
|
|
call errore(' main',' tcap and tnosep both true',0)
|
|
|
|
|
else if(tcp_ ) then
|
|
|
|
|
WRITE( stdout,555) tempw_ , tolp_
|
|
|
|
|
else if(tcap_) then
|
|
|
|
|
WRITE( stdout,560) tempw_ , tolp_
|
|
|
|
|
else if(tnosep_ ) then
|
|
|
|
|
WRITE( stdout,562) tempw_ , qnp_
|
|
|
|
|
end if
|
|
|
|
|
if(tnosee_) then
|
|
|
|
|
WRITE( stdout,566) ekincw_ , qne_
|
|
|
|
|
end if
|
|
|
|
|
end if
|
|
|
|
|
!
|
|
|
|
|
if(tpre_) then
|
|
|
|
|
WRITE( stdout,600)
|
|
|
|
|
if(thdyn_) then
|
|
|
|
|
if(thdiag_) WRITE( stdout,608)
|
|
|
|
|
if(tnoseh_) then
|
|
|
|
|
frich_=0.
|
|
|
|
|
WRITE( stdout,604) temph_,qnh_,press_
|
|
|
|
|
else
|
|
|
|
|
WRITE( stdout,602) frich_,greash_,press_
|
|
|
|
|
endif
|
|
|
|
|
else
|
|
|
|
|
WRITE( stdout,606)
|
|
|
|
|
endif
|
|
|
|
|
endif
|
2004-10-14 16:38:05 +08:00
|
|
|
if ( agg .ne. 0.d0) then
|
|
|
|
|
WRITE( stdout,650) agg, sgg, e0gg
|
2004-06-30 02:12:51 +08:00
|
|
|
end if
|
|
|
|
|
WRITE( stdout,700) iprsta_
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
500 format(// &
|
|
|
|
|
& ' nbeg=',i3,' nomore=',i7,3x,' iprint=',i4,/ &
|
|
|
|
|
& ' reads from',i3,' writes on',i3)
|
|
|
|
|
505 format(' time step = ',f9.4/)
|
|
|
|
|
510 format(' parameters for electron dynamics:'/ &
|
|
|
|
|
& ' emass= ',f10.2,2x,'emaec= ',f10.2,'ry')
|
|
|
|
|
511 format(' orthog. with lagrange multipliers: eps=',e10.2, &
|
|
|
|
|
& ' max=',i3)
|
|
|
|
|
512 format(' orthog. with gram-schmidt')
|
|
|
|
|
513 format(' electron dynamics with steepest descent')
|
|
|
|
|
509 format(' verlet algorithm for electron dynamics')
|
|
|
|
|
514 format(' with friction frice = ',f7.4,' , grease = ',f7.4)
|
|
|
|
|
720 format(' charge density is read from unit 47',/)
|
|
|
|
|
721 format(' charge density is written in unit 47',/)
|
|
|
|
|
722 format(' local potential is written in unit 46',/)
|
|
|
|
|
515 format(' initial random displacement of el. coordinates with ', &
|
|
|
|
|
& ' amplitude=',f10.6,/ &
|
|
|
|
|
& ' trane not to be used with mass preconditioning')
|
|
|
|
|
516 format(/)
|
|
|
|
|
517 format(' initial random displacement of ionic coord. for species ',&
|
|
|
|
|
& i4,' : amplitude=',f10.6)
|
|
|
|
|
518 format(' ions are not allowed to move'/)
|
|
|
|
|
520 format(' ions are allowed to move')
|
|
|
|
|
521 format(' ion dynamics with steepest descent')
|
|
|
|
|
522 format(' ion dynamics with fricp = ',f7.4,' and greasp = ',f7.4)
|
|
|
|
|
550 format(' ion dynamics: the temperature is not controlled'//)
|
|
|
|
|
555 format(' ion dynamics with rescaling of velocities:'/ &
|
|
|
|
|
& ' temperature required=',f10.5,'(kelvin)',' tolerance=', &
|
|
|
|
|
& f10.5//)
|
|
|
|
|
560 format(' ion dynamics with canonical temp. control:'/ &
|
|
|
|
|
& ' temperature required=',f10.5,'(kelvin)',' tolerance=', &
|
|
|
|
|
& f10.5//)
|
|
|
|
|
562 format(' ion dynamics with nose` temp. control:'/ &
|
|
|
|
|
& ' temperature required=',f10.5,'(kelvin)',' nose` mass = ',&
|
|
|
|
|
& f10.3//)
|
|
|
|
|
566 format(' electronic dynamics with nose` temp. control:'/ &
|
|
|
|
|
& ' elec. kin. en. required=',f10.5,'(hartree)', &
|
|
|
|
|
& ' nose` mass = ',f10.3//)
|
|
|
|
|
600 format(' internal stress tensor calculated')
|
|
|
|
|
602 format(' cell parameters dynamics with frich = ',f7.4, &
|
|
|
|
|
& ' and greash = ',f7.4,/ &
|
|
|
|
|
& ' external pressure = ',f11.7,'(gpa)'//)
|
|
|
|
|
604 format(' cell parameters dynamics with nose` temp. control:'/ &
|
|
|
|
|
& ' cell temperature required = ',f10.5,'(kelvin)', &
|
|
|
|
|
& ' nose` mass = ',f10.3,/ &
|
|
|
|
|
& ' external pressure = ',f11.7,'(gpa)'//)
|
|
|
|
|
606 format(' cell parameters are not allowed to move'//)
|
|
|
|
|
608 format(' frozen off-diagonal cell parameters'//)
|
|
|
|
|
650 format(' modified kinetic energy functional, with parameters:'/ &
|
|
|
|
|
& ' agg = ',f8.4,' sgg = ', f7.4,' e0gg = ',f6.2)
|
|
|
|
|
700 format(' iprsta = ',i2/)
|
|
|
|
|
return
|
|
|
|
|
end subroutine
|
|
|
|
|
!
|
|
|
|
|
|
All namelists and cards moved to Modules/input_parameters.f90 .
From now on, all new input variables should be added
to this module, and then copied to the code internal
variables in the input.f90 subroutine
The namelists and cards parsers are in :
Modules/read_namelists.f90 and Modules/read_cards.f90
files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).
EXAMPLE:
suppose you need to add a new input variable called "pippo"
to the namelist control, then:
1) add pippo to the input_parameters.f90 file containing the
namelist control
INTEGER :: pippo = 0
NAMELIST / control / ....., pippo
remember: always set an initialization value!
2) add pippo to the control_default subroutine
( cantained in module read_namelists.f90 )
subroutine control_default( prog )
...
IF( prog == 'PW' ) pippo = 10
...
end subroutine
this routine set the default value for pippo,
that could vary with the code
3) add pippo to the control_bcast subroutine
( cantained in module read_namelists.f90 )
subroutine control_bcast( )
...
call mp_bcast( pippo )
...
end subroutine
4) add pippo to the control_checkin subroutine
( cantained in module read_namelists.f90 )
subroutine control_checking( prog )
...
IF( pippo < 0 ) &
CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
...
end subroutine
5) Copy the value of pippo in the code internal variables
( file input.f90 )
subroutine iosys()
use input_parameters, only: ...., pippo
use pwcom, only: ....., myvar
...
call read_namelists( 'PW' )
...
myvar = pippo
...
end subroutine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
2003-07-31 21:24:20 +08:00
|
|
|
END MODULE input_cp
|
2004-06-30 02:12:51 +08:00
|
|
|
|
2004-11-25 22:51:47 +08:00
|
|
|
!
|
|
|
|
|
! Copyright (C) 2002 FPMD group
|
|
|
|
|
! This file is distributed under the terms of the
|
|
|
|
|
! GNU General Public License. See the file `License'
|
|
|
|
|
! in the root directory of the present distribution,
|
|
|
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
! AB INITIO COSTANT PRESSURE MOLECULAR DYNAMICS
|
|
|
|
|
! ----------------------------------------------
|
|
|
|
|
! Car-Parrinello Parallel Program
|
|
|
|
|
! Carlo Cavazzoni
|
|
|
|
|
! ----------------------------------------------
|
|
|
|
|
! BEGIN manual
|
|
|
|
|
|
|
|
|
|
MODULE input_fpmd
|
|
|
|
|
|
|
|
|
|
! this module handles the reading of input data
|
|
|
|
|
! ----------------------------------------------
|
|
|
|
|
!
|
|
|
|
|
! END manual
|
|
|
|
|
! ----------------------------------------------------------------------
|
|
|
|
|
|
2004-11-25 23:43:24 +08:00
|
|
|
USE kinds, ONLY: dbl
|
2004-11-25 22:51:47 +08:00
|
|
|
USE constants, ONLY: UMA_AU, pi
|
|
|
|
|
USE io_global, ONLY: ionode, stdout
|
|
|
|
|
|
|
|
|
|
IMPLICIT NONE
|
|
|
|
|
SAVE
|
|
|
|
|
|
|
|
|
|
PRIVATE
|
|
|
|
|
|
|
|
|
|
PUBLIC :: read_input_file
|
|
|
|
|
PUBLIC :: iosys
|
|
|
|
|
|
|
|
|
|
! end of module-scope declarations
|
|
|
|
|
! ----------------------------------------------
|
|
|
|
|
|
|
|
|
|
CONTAINS
|
|
|
|
|
|
|
|
|
|
! subroutines
|
|
|
|
|
! ----------------------------------------------
|
|
|
|
|
! ----------------------------------------------
|
|
|
|
|
|
|
|
|
|
SUBROUTINE read_input_file( lneb )
|
|
|
|
|
USE read_namelists_module, ONLY: read_namelists
|
|
|
|
|
USE read_cards_module, ONLY: read_cards
|
|
|
|
|
USE input_parameters, ONLY: calculation
|
|
|
|
|
IMPLICIT NONE
|
|
|
|
|
|
|
|
|
|
LOGICAL, INTENT(OUT) :: lneb
|
|
|
|
|
|
|
|
|
|
! . Read NAMELISTS ..................................................!
|
|
|
|
|
|
|
|
|
|
CALL read_namelists( 'FP' )
|
|
|
|
|
|
|
|
|
|
! . Read CARDS ......................................................!
|
|
|
|
|
|
|
|
|
|
CALL read_cards( 'FP' )
|
|
|
|
|
|
|
|
|
|
lneb = ( TRIM( calculation ) == 'neb' )
|
|
|
|
|
|
|
|
|
|
RETURN
|
|
|
|
|
END SUBROUTINE
|
|
|
|
|
|
|
|
|
|
! ----------------------------------------------------------------
|
|
|
|
|
!
|
|
|
|
|
!
|
|
|
|
|
!
|
|
|
|
|
! ----------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
SUBROUTINE iosys
|
|
|
|
|
|
|
|
|
|
USE control_flags, ONLY: fix_dependencies
|
|
|
|
|
|
|
|
|
|
IMPLICIT NONE
|
|
|
|
|
|
|
|
|
|
! . Set internal flags according to the input .......................!
|
|
|
|
|
|
|
|
|
|
CALL set_internal_flags()
|
|
|
|
|
|
|
|
|
|
! . Fix values for dependencies .....................................!
|
|
|
|
|
|
|
|
|
|
CALL fix_dependencies()
|
|
|
|
|
|
|
|
|
|
! . Write to stdout input module information ........................!
|
|
|
|
|
|
|
|
|
|
CALL input_info()
|
|
|
|
|
|
|
|
|
|
! . CALL the Module specific setup routine ..........................!
|
|
|
|
|
|
|
|
|
|
CALL modules_setup()
|
|
|
|
|
|
|
|
|
|
! . Write to stdout module specifice information ...................!
|
|
|
|
|
|
|
|
|
|
CALL modules_info()
|
|
|
|
|
|
|
|
|
|
RETURN
|
|
|
|
|
END SUBROUTINE iosys
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
! ----------------------------------------------------------------
|
|
|
|
|
! ----------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SUBROUTINE modules_setup()
|
|
|
|
|
|
|
|
|
|
USE input_parameters, ONLY: &
|
|
|
|
|
tturbo_inp, nturbo_inp, diis_achmix, electron_damping, vhrmax_inp, &
|
|
|
|
|
vhasse_inp, iesr_inp, diis_ethr, diis_wthr, diis_delt, &
|
|
|
|
|
etot_conv_thr, diis_g0chmix, diis_nchmix, diis_g1chmix, xc_type, &
|
|
|
|
|
narray_inp, rmxxc_inp, empty_states_maxstep, empty_states_delt, &
|
|
|
|
|
empty_states_emass, empty_states_ethr, vhnr_inp, vhiunit_inp, &
|
|
|
|
|
vhrmin_inp, tvhmean_inp, tscra_inp, scradir, max_seconds, wk, &
|
|
|
|
|
outdir, prefix, k3, nk3, k1, k2, woptical, noptical, boptical, &
|
|
|
|
|
electron_maxstep, tprnks, tprnks_empty, ks_path, diis_nreset, &
|
|
|
|
|
diis_temp, diis_nrot, diis_maxstep, diis_fthr, diis_size, diis_hcut, &
|
2004-11-25 23:43:24 +08:00
|
|
|
k_points, nk1, nk2, diis_rothr, tchi2_inp, ortho_max, ortho_eps, &
|
2004-11-25 22:51:47 +08:00
|
|
|
ekin_conv_thr, na_inp, ibrav, press, atom_mass, nkstot, xk, wmass, &
|
|
|
|
|
nbnd, nelec, nelup, tf_inp, cell_dofree, t2dpegrid_inp, &
|
|
|
|
|
diis_chguess, tpstab_inp, pstab_size_inp, ion_radius, atom_pfile, &
|
|
|
|
|
dt, ntyp, pseudo_dir, qcutz, q2sigma, tk_inp, ecfixed, celldm, &
|
|
|
|
|
ecutwfc, ecutrho, constr_dist_inp, constr_inp, ion_damping, &
|
|
|
|
|
constr_type_inp, anner_inp, nconstr_inp, constr_tol_inp, tolp, &
|
|
|
|
|
fnosee, ekincw, tempw, tneighbo, neighbo_radius, fnosep, &
|
|
|
|
|
emass_cutoff, f_inp, sp_pos, emass, neldw, nspin, empty_states_nbnd, &
|
|
|
|
|
atom_label, anne_inp, rd_vel, rd_pos, if_pos, sp_vel, rd_ht, &
|
|
|
|
|
a, b, c, cosab, cosac, cosbc, cell_symmetry, trd_ht, nat, id_loc, &
|
|
|
|
|
sic, sic_epsilon, sic_rloc, atomic_positions, cell_damping, greash, &
|
|
|
|
|
fnoseh, temph, nr1b, nr2b, nr3b, title
|
|
|
|
|
|
|
|
|
|
USE io_files, ONLY: &
|
|
|
|
|
psfile, &
|
|
|
|
|
pseudo_dir_ => pseudo_dir, &
|
2004-11-26 18:12:26 +08:00
|
|
|
prefix_ => prefix, &
|
|
|
|
|
scradir_ => scradir
|
2004-11-25 22:51:47 +08:00
|
|
|
|
2004-11-25 23:43:24 +08:00
|
|
|
USE control_flags, ONLY: program_name, lneb, tnoseh, &
|
|
|
|
|
tolp_ => tolp, &
|
2004-11-26 18:12:26 +08:00
|
|
|
ortho_max_ => ortho_max, &
|
2004-11-25 23:43:24 +08:00
|
|
|
ortho_eps_ => ortho_eps
|
|
|
|
|
|
2004-11-25 22:51:47 +08:00
|
|
|
USE nose_ions, ONLY: nose_ions_setup
|
|
|
|
|
USE nose_electrons, ONLY: nose_electrons_setup
|
|
|
|
|
USE time_step, ONLY: set_time_step
|
|
|
|
|
USE cell_module, ONLY: metric_setup
|
|
|
|
|
USE ions_module, ONLY: ions_setup, tc_ions_setup
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USE guess, ONLY: guess_setup
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USE real_space_mesh, ONLY: real_space_mesh_setup
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USE bands_mesh, ONLY: bands_mesh_setup
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USE empty_states, ONLY: empty_setup
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USE electrons_module, ONLY: electrons_setup
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USE pseudopotential, ONLY: pseudopotential_setup
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USE exchange_correlation, ONLY: exch_corr_setup
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USE turbo, ONLY: turbo_setup
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USE diis, ONLY: diis_setup
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USE charge_mix, ONLY: charge_mix_setup
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USE chi2, ONLY: chi2_setup
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USE potentials, ONLY: potential_setup
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USE wave_base, ONLY: wave_base_init
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USE orthogonalize, ONLY: orthogonalize_setup
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USE stress, ONLY: stress_setup
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USE brillouin, ONLY: kpoint_setup
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USE print_out_module, ONLY: printout_setup
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USE kohn_sham_states, ONLY: ks_states_setup
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USE runcg_module, ONLY: runcg_setup
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USE optical_properties, ONLY: optical_setup
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USE reciprocal_space_mesh, ONLY: recvecs_units
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USE cell_base, ONLY: cell_base_init, a1, a2, a3
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2004-11-25 23:43:24 +08:00
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USE cell_nose, ONLY: cell_nose_init
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USE ions_base, ONLY: ions_base_init, self_interaction
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2004-11-25 22:51:47 +08:00
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USE ions_nose, ONLY: ions_noseinit
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USE check_stop, ONLY: check_stop_init
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USE constants, ONLY: factem, terahertz, pi, eps8
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USE smallbox_grid_dimensions, ONLY: &
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2004-11-25 23:43:24 +08:00
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nnrbx, & ! variable is used to workaround internal compiler error (IBM xlf)
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nr1b_ => nr1b, nr2b_ => nr2b, nr3b_ => nr3b
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2004-11-25 22:51:47 +08:00
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!
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USE printout_base, ONLY: &
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title_ => title
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IMPLICIT NONE
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! ... Declare Variables
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REAL(dbl) :: delt_emp_inp, emass_emp_inp, ethr_emp_inp
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! ... DIIS
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REAL(dbl) :: tol_diis_inp, delt_diis_inp, tolene_inp
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REAL(dbl) :: alat_
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LOGICAL :: o_diis_inp, oqnr_diis_inp
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INTEGER :: icapstep
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LOGICAL :: timing = .TRUE.
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! ... end of declarations
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! ----------------------------------------------
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title_ = title ! simulation title
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! set module variables
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psfile( 1 : ntyp ) = atom_pfile( 1 : ntyp )
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pseudo_dir_ = pseudo_dir
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prefix_ = prefix
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! ... auxiliary input and/or setup routines
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IF( .not. lneb ) THEN
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CALL cell_base_init( ibrav , celldm , trd_ht, cell_symmetry, rd_ht, &
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a, b, c, cosab, cosac, cosbc , alat_ )
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END IF
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CALL set_time_step( dt )
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CALL pseudopotential_setup( ntyp, pseudo_dir, atom_pfile, tpstab_inp, pstab_size_inp, ion_radius )
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CALL recvecs_units( alat_ )
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! cut offs
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CALL ecutoffs_setup( ecutwfc, ecutrho, ecfixed, qcutz, q2sigma )
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CALL gcutoffs_setup( alat_ , tk_inp, nkstot, xk)
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! ... Set the default value for the cell mass
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IF( wmass == 0.d0 ) THEN
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wmass = 3.d0 / (4.d0 * pi**2 ) * SUM( atom_mass(1:ntyp)*na_inp(1:ntyp) )
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wmass = wmass * UMA_AU
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END IF
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CALL metric_setup( wmass, press, cell_damping, greash, cell_dofree )
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! set thermostat parameter for cell
|
2004-11-25 23:43:24 +08:00
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CALL cell_nose_init( temph, fnoseh )
|
2004-11-25 22:51:47 +08:00
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CALL real_space_mesh_setup( t2dpegrid_inp )
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nr1b_ = nr1b ! set box grid module variables
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nr2b_ = nr2b
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nr3b_ = nr3b
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CALL guess_setup( diis_chguess )
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CALL bands_mesh_setup( )
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CALL electrons_setup( tf_inp, nbnd, nint(nelec), nint(nelup), &
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nint(neldw), nspin, empty_states_nbnd, emass, emass_cutoff, &
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f_inp, nkstot )
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! call errore( ' qui ', ' qui ', 1 )
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IF( .not. lneb ) THEN
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CALL ions_base_init( ntyp , nat , na_inp , sp_pos , rd_pos , rd_vel, atom_mass, &
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atom_label, if_pos, atomic_positions, alat_ , a1 , a2 , a3 , &
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id_loc, sic, sic_epsilon, sic_rloc )
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END IF
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CALL ions_setup( anne_inp, anner_inp, &
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nconstr_inp, constr_tol_inp, constr_type_inp, constr_dist_inp, &
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constr_inp, ion_damping, tneighbo, neighbo_radius )
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IF( ABS(self_interaction) /= 0 ) CALL sic_info()
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CALL nose_ions_setup( fnosep, tempw )
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CALL ions_noseinit( tempw, fnosep, nat )
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icapstep = 1
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CALL tc_ions_setup(tempw, icapstep)
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tolp_ = tolp
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!
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CALL nose_electrons_setup( fnosee, ekincw )
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delt_emp_inp = dt
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emass_emp_inp = emass
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ethr_emp_inp = ekin_conv_thr
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IF( empty_states_delt > 0.d0 ) delt_emp_inp = empty_states_delt
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IF( empty_states_emass > 0.d0 ) emass_emp_inp = empty_states_emass
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IF( empty_states_ethr > 0.d0 ) ethr_emp_inp = empty_states_ethr
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CALL empty_setup( empty_states_maxstep, delt_emp_inp, ethr_emp_inp )
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CALL exch_corr_setup(xc_type, narray_inp, rmxxc_inp)
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|
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CALL check_stop_init( max_seconds )
|
2004-11-26 18:12:26 +08:00
|
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!
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scradir_ = TRIM( scradir )
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!
|
2004-11-25 22:51:47 +08:00
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CALL potential_setup(tvhmean_inp,vhnr_inp, vhiunit_inp, &
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vhrmin_inp, vhrmax_inp, vhasse_inp, timing, iesr_inp)
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CALL wave_base_init( electron_damping )
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|
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CALL turbo_setup(tturbo_inp, nturbo_inp)
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CALL charge_mix_setup(diis_achmix, diis_g0chmix, diis_nchmix, diis_g1chmix)
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|
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o_diis_inp = .TRUE.
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oqnr_diis_inp = .TRUE.
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tolene_inp = etot_conv_thr
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tol_diis_inp = ekin_conv_thr
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delt_diis_inp = dt
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|
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IF( diis_ethr > 0.0d0 ) tolene_inp = diis_ethr
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IF( diis_wthr > 0.0d0 ) tol_diis_inp = diis_wthr
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|
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IF( diis_delt > 0.0d0 ) delt_diis_inp = diis_delt
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|
|
CALL diis_setup( diis_fthr, oqnr_diis_inp, o_diis_inp, &
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|
|
diis_size, diis_hcut, tol_diis_inp, diis_maxstep, diis_nreset, delt_diis_inp, &
|
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|
|
diis_temp, diis_nrot(1), diis_nrot(2), diis_nrot(3), &
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|
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|
|
diis_rothr(1), diis_rothr(2), diis_rothr(3), tolene_inp)
|
|
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|
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|
|
CALL chi2_setup(tchi2_inp)
|
|
|
|
|
!
|
|
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|
|
CALL orthogonalize_setup( timing )
|
|
|
|
|
ortho_max_ = ortho_max
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|
|
ortho_eps_ = ortho_eps
|
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|
|
!
|
|
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|
|
CALL stress_setup(timing)
|
|
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|
|
CALL kpoint_setup(k_points, nkstot, nk1, nk2, nk3, k1, k2, k3, xk, wk)
|
|
|
|
|
CALL printout_setup( outdir, prefix )
|
|
|
|
|
CALL ks_states_setup(nspin, tprnks, tprnks_empty, ks_path)
|
|
|
|
|
CALL runcg_setup( etot_conv_thr, electron_maxstep )
|
|
|
|
|
CALL optical_setup( woptical, noptical, boptical )
|
|
|
|
|
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|
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|
|
RETURN
|
|
|
|
|
END SUBROUTINE modules_setup
|
|
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|
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|
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|
|
! ----------------------------------------------------------------
|
|
|
|
|
! ----------------------------------------------------------------
|
|
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|
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|
|
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|
|
SUBROUTINE set_internal_flags()
|
|
|
|
|
|
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|
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USE input_parameters, ONLY: &
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|
|
ndw, ndr, iprint, tstress, isave, k_points, cell_velocities, &
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|
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|
|
cell_dynamics, cell_parameters, cell_temperature, trd_ht, &
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|
|
tapos, tavel, ecutwfc, emass_cutoff, taspc, tdipole_card, tprnfor, &
|
|
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|
|
toptical_card, tnewnfi_card, newnfi_card, electron_temperature, &
|
|
|
|
|
electron_velocities, diis_rot, ampre, startingwfc, electron_dynamics, &
|
|
|
|
|
tprnrho, verbosity, nstep, orthogonalization, restart_mode, tranp, &
|
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|
|
ion_velocities, amprp, cell_nstepe, ion_nstepe, ion_positions, &
|
|
|
|
|
ekin_conv_thr, ion_dynamics, ion_maxstep, ion_temperature, &
|
|
|
|
|
electron_maxstep, etot_conv_thr, forc_conv_thr, ibrav
|
|
|
|
|
|
|
|
|
|
USE input_parameters, ONLY: force_pairing_ => force_pairing
|
|
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|
|
|
|
|
|
|
USE control_flags, ONLY: &
|
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|
|
ampre_ => ampre, &
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|
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nbeg_ => nbeg, &
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|
|
nomore_ => nomore, &
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|
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|
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trane_ => trane, &
|
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|
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tortho_ => tortho, &
|
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|
|
prn_ => prn, &
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|
|
tprnsfac_ => tprnsfac, &
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|
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|
|
rhoout_ => rhoout, &
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|
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|
|
memchk_ => memchk, &
|
|
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|
|
timing_ => timing, &
|
|
|
|
|
tatomicwfc_ => tatomicwfc
|
|
|
|
|
|
|
|
|
|
USE control_flags, ONLY: &
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|
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|
|
t_diis_simple_ => t_diis_simple, &
|
|
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|
|
t_diis_ => t_diis, &
|
|
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|
|
tsde_ => tsde, &
|
|
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|
|
t_diis_rot_ => t_diis_rot, &
|
|
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|
|
ekin_maxiter_ => ekin_maxiter, &
|
|
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|
|
tconjgrad_ => tconjgrad, &
|
|
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|
|
tdamp_ => tdamp, &
|
|
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|
|
ekin_conv_thr_ => ekin_conv_thr, &
|
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|
|
tsteepdesc_ => tsteepdesc, &
|
|
|
|
|
tzeroe_ => tzeroe, &
|
|
|
|
|
tnosee_ => tnosee
|
|
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|
|
|
|
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|
|
USE control_flags, ONLY: &
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|
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|
|
ndr_ => ndr, &
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|
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|
|
ndw_ => ndw, &
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|
|
iprint_ => iprint, &
|
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|
|
isave_ => isave, &
|
|
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|
|
tstress_ => tstress, &
|
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|
|
tprnfor_ => tprnfor, &
|
|
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|
|
tdipole_ => tdipole, &
|
|
|
|
|
toptical_ => toptical, &
|
|
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|
|
newnfi_ => newnfi, &
|
|
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|
|
tnewnfi_ => tnewnfi, &
|
|
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|
|
gamma_only_ => gamma_only
|
|
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|
|
|
|
|
|
|
USE control_flags, ONLY: &
|
|
|
|
|
tzeroc_ => tzeroc, &
|
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|
|
tnoseh_ => tnoseh, &
|
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|
|
thdyn_ => thdyn, &
|
|
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|
|
tsdc_ => tsdc, &
|
|
|
|
|
tbeg_ => tbeg
|
|
|
|
|
|
|
|
|
|
USE control_flags, ONLY: &
|
|
|
|
|
tionstep_ => tionstep, &
|
|
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|
|
nstepe_ => nstepe
|
|
|
|
|
|
|
|
|
|
USE control_flags, ONLY: &
|
|
|
|
|
tdampions_ => tdampions, &
|
|
|
|
|
tfor_ => tfor, &
|
|
|
|
|
tsdp_ => tsdp, &
|
|
|
|
|
tconvthrs, tconjgrad_ion
|
|
|
|
|
|
|
|
|
|
USE control_flags, ONLY: &
|
|
|
|
|
tnosep_ => tnosep, &
|
|
|
|
|
taurdr_ => taurdr, &
|
|
|
|
|
tcap_ => tcap, &
|
|
|
|
|
tcp_ => tcp, &
|
|
|
|
|
tzerop_ => tzerop, &
|
|
|
|
|
tv0rd_ => tv0rd, &
|
|
|
|
|
tranp_ => tranp, &
|
|
|
|
|
amprp_ => amprp
|
|
|
|
|
|
|
|
|
|
USE control_flags, ONLY: &
|
|
|
|
|
force_pairing
|
|
|
|
|
|
|
|
|
|
IMPLICIT NONE
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
! . Set internal flags according to the input .......................!
|
|
|
|
|
|
|
|
|
|
ndr_ = ndr
|
|
|
|
|
ndw_ = ndw
|
|
|
|
|
iprint_ = iprint
|
|
|
|
|
isave_ = isave
|
|
|
|
|
tstress_ = tstress
|
|
|
|
|
tprnfor_ = tprnfor
|
|
|
|
|
tdipole_ = tdipole_card
|
|
|
|
|
toptical_ = toptical_card
|
|
|
|
|
newnfi_ = newnfi_card
|
|
|
|
|
tnewnfi_ = tnewnfi_card
|
|
|
|
|
gamma_only_ = ( k_points == 'gamma' )
|
|
|
|
|
|
|
|
|
|
!
|
|
|
|
|
! set the level of output, the code verbosity
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
prn_ = .FALSE.
|
|
|
|
|
tprnsfac_ = .FALSE.
|
|
|
|
|
! Print on file STRUCTURE_FACTOR the structure factor
|
|
|
|
|
! gvectors and charge density, in reciprocal space.
|
|
|
|
|
rhoout_ = .false.
|
|
|
|
|
! save charge density to file CHARGEDENSITY if nspin = 1, and
|
|
|
|
|
! CHARGEDENSITY.UP CHARGEDENSITY.DOWN if nspin = 2
|
|
|
|
|
memchk_ = .FALSE.
|
|
|
|
|
! The code performs a memory check, write on standard
|
|
|
|
|
! output the allocated memory at each step.
|
|
|
|
|
! Architecture Dependent
|
|
|
|
|
timing_ = .FALSE.
|
|
|
|
|
! The code write to files fort.8 fort.41 fort.42 fort.43
|
|
|
|
|
! a detailed report of subroutines timing
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SELECT CASE ( TRIM(verbosity) )
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CASE ('minimal')
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prn_ = .FALSE.
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CASE ('low', 'default')
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prn_ = .FALSE.
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timing_ = .TRUE.
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CASE ('medium')
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prn_ = .FALSE.
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timing_ = .TRUE.
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rhoout_ = .TRUE.
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tprnsfac_ = .TRUE.
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CASE ('high')
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prn_ = .TRUE.
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memchk_ = .TRUE.
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timing_ = .TRUE.
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rhoout_ = .TRUE.
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tprnsfac_ = .TRUE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown verbosity '//TRIM(verbosity), 1 )
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END SELECT
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! ... If explicitly requested force the charge density to be printed
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IF( tprnrho ) rhoout_ = .TRUE.
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!
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! set the restart flags
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!
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ampre_ = ampre
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SELECT CASE ( TRIM( restart_mode ) )
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CASE ('from_scratch')
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nbeg_ = -2
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if ( ion_positions == 'from_input' ) nbeg_ = -1
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nomore_ = nstep
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trane_ = ( startingwfc == 'random' )
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if ( ampre_ == 0.d0 ) ampre_ = 0.02
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CASE ('reset_counters')
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nbeg_ = 0
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nomore_ = nstep
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CASE ('restart')
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nbeg_ = 1
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nomore_ = nstep
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CASE DEFAULT
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CALL errore(' iosys ',' unknown restart_mode '//trim(restart_mode), 1 )
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END SELECT
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! ... TORTHO
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SELECT CASE ( orthogonalization )
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CASE ('Gram-Schmidt')
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tortho_ = .FALSE.
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CASE ('ortho')
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tortho_ = .TRUE.
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CASE DEFAULT
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CALL errore(' iosys ',' unknown orthogonalization '//&
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trim(orthogonalization), 1 )
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END SELECT
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! ... Electronic randomization
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trane_ = .FALSE.
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tatomicwfc_ = .FALSE.
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SELECT CASE ( TRIM(startingwfc) )
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CASE ('default','none')
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trane_ = .FALSE.
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CASE ('random')
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trane_ = .TRUE.
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CASE ('atomic')
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tatomicwfc_ = .TRUE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown startingwfc '//TRIM(startingwfc), 1 )
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END SELECT
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ampre_ = ampre
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IF( ampre == 0.0d0 ) trane_ = .FALSE.
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! ... Electron dynamics
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tdamp_ = .FALSE.
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tconjgrad_ = .FALSE.
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tsteepdesc_ = .FALSE.
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ekin_conv_thr_ = 1.0d+10
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ekin_maxiter_ = 1
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t_diis_ = .FALSE.
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t_diis_simple_ = .FALSE.
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t_diis_rot_ = .FALSE.
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SELECT CASE ( TRIM(electron_dynamics) )
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CASE ('sd', 'default')
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tsde_ = .TRUE.
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CASE ('verlet')
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tsde_ = .FALSE.
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CASE ('cg')
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tsde_ = .FALSE.
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tconjgrad_ = .TRUE.
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CASE ('damp')
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tsde_ = .FALSE.
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tdamp_ = .TRUE.
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CASE ('diis')
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tsde_ = .FALSE.
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t_diis_ = .TRUE.
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IF( diis_rot ) THEN
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t_diis_rot_ = .TRUE.
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ELSE
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t_diis_simple_ = .TRUE.
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END IF
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CASE ('none')
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tsde_ = .FALSE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown electron_dynamics '//TRIM(electron_dynamics), 1 )
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END SELECT
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! ... Electrons initial velocity
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SELECT CASE ( TRIM(electron_velocities) )
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CASE ('default')
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tzeroe_ = .FALSE.
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CASE ('zero')
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tzeroe_ = .TRUE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown electron_velocities '//TRIM(electron_velocities), 1 )
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END SELECT
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! ... Electronic Temperature
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tnosee_ = .FALSE.
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SELECT CASE ( TRIM(electron_temperature) )
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! temperature control of electrons via Nose' thermostat
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CASE ('nose')
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tnosee_ = .TRUE.
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CASE ('not_controlled', 'default')
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tnosee_ = .FALSE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown electron_temperature '//TRIM(electron_temperature), 1 )
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END SELECT
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! ... Ions dynamics
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tdampions_ = .FALSE.
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tconvthrs%active = .FALSE.
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tconvthrs%nstep = 1
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tconvthrs%ekin = 0.0d0
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tconvthrs%derho = 0.0d0
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tconvthrs%force = 0.0d0
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tconjgrad_ion%active = .FALSE.
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tconjgrad_ion%nstepix = 1
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tconjgrad_ion%nstepex = 1
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tconjgrad_ion%ionthr = 1.0d+10
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tconjgrad_ion%elethr = 1.0d+10
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SELECT CASE ( TRIM(ion_dynamics) )
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CASE ('sd')
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tsdp_ = .TRUE.
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tfor_ = .TRUE.
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tconvthrs%ekin = ekin_conv_thr
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tconvthrs%derho = etot_conv_thr
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tconvthrs%force = forc_conv_thr
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tconvthrs%active = .TRUE.
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tconvthrs%nstep = 1
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CASE ('verlet')
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tsdp_ = .FALSE.
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tfor_ = .TRUE.
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CASE ('cg') ! Conjugate Gradient minimization for ions
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tsdp_ = .FALSE.
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tfor_ = .TRUE.
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tconjgrad_ion%active = .TRUE.
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tconjgrad_ion%nstepix = ion_maxstep ! maximum number of iteration
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tconjgrad_ion%nstepex = electron_maxstep ! maximum number of iteration for the electronic minimization
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tconjgrad_ion%ionthr = etot_conv_thr ! energy threshold for convergence
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tconjgrad_ion%elethr = ekin_conv_thr ! energy threshold for convergence in the electrons minimization
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tconvthrs%ekin = ekin_conv_thr
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tconvthrs%derho = etot_conv_thr
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tconvthrs%force = forc_conv_thr
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tconvthrs%active = .TRUE.
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tconvthrs%nstep = 1
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CASE ('damp')
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tsdp_ = .FALSE.
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tfor_ = .TRUE.
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tdampions_ = .TRUE.
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tconvthrs%ekin = ekin_conv_thr
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tconvthrs%derho = etot_conv_thr
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tconvthrs%force = forc_conv_thr
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tconvthrs%active = .TRUE.
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tconvthrs%nstep = 1
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CASE ('none', 'default')
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tsdp_ = .FALSE.
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tfor_ = .FALSE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown ion_dynamics '//TRIM(ion_dynamics), 1 )
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END SELECT
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! ... Ionic Temperature
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tcap_ = .FALSE.
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tcp_ = .FALSE.
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tnosep_ = .FALSE.
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SELECT CASE ( TRIM(ion_temperature) )
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! temperature control of ions via Nose' thermostat
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CASE ('nose')
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tnosep_ = .TRUE.
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CASE ('not_controlled', 'default')
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tnosep_ = .FALSE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown ion_temperature '//TRIM(ion_temperature), 1 )
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END SELECT
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! ... Starting/Restarting Atomic positions
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taurdr_ = .FALSE.
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SELECT CASE ( TRIM(ion_positions) )
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CASE ( 'from_input' )
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taurdr_ = .TRUE. ! Positions read from standard input
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CASE ( 'default' )
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taurdr_ = .FALSE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown ion_positions '//TRIM(ion_positions), 1 )
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END SELECT
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! ... Starting/Restarting ionic velocities
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SELECT CASE ( TRIM(ion_velocities) )
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CASE ('default')
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tzerop_ = .FALSE.
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tv0rd_ = .FALSE.
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CASE ('zero')
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tzerop_ = .TRUE.
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tv0rd_ = .FALSE.
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CASE ('from_input')
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tzerop_ = .TRUE.
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tv0rd_ = .TRUE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown ion_velocities '//TRIM(ion_velocities), 1 )
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END SELECT
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! ... Ionic randomization
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tranp_ = tranp
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amprp_ = amprp
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tionstep_ = .FALSE.
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nstepe_ = 1
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IF( ( ion_nstepe > 1 ) .OR. ( cell_nstepe > 1 ) ) THEN
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! This card is used to control the ionic step, when active ionic step are
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! allowed only when the two criteria are met, i.e. the ions are allowed
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! to move if MOD( NFI, NSTEP ) == 0 and EKIN < EKIN_THR .
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tionstep_ = .TRUE.
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nstepe_ = MAX( ion_nstepe, cell_nstepe )
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END IF
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ekin_conv_thr_ = ekin_conv_thr
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SELECT CASE ( TRIM(cell_dynamics) )
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CASE ('sd')
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thdyn_ = .TRUE.
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tsdc_ = .TRUE.
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CASE ('damp')
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thdyn_ = .TRUE.
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tsdc_ = .FALSE.
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CASE ('pr')
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thdyn_ = .TRUE.
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tsdc_ = .FALSE.
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CASE ('none', 'default')
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thdyn_ = .FALSE.
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tsdc_ = .FALSE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown cell_dynamics '//TRIM(cell_dynamics), 1 )
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END SELECT
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! ... Starting/Restarting Cell parameters
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SELECT CASE ( TRIM(cell_parameters) )
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CASE ('default')
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tbeg_ = .FALSE.
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CASE ('from_input')
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tbeg_ = .TRUE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown cell_parameters '//TRIM(cell_parameters), 1 )
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END SELECT
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! ... Cell initial velocities
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SELECT CASE ( TRIM(cell_velocities) )
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CASE ('default')
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tzeroc_ = .FALSE.
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CASE ('zero')
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tzeroc_ = .TRUE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown cell_velocities '//TRIM(cell_velocities), 1 )
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END SELECT
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! ... Cell Temperature
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SELECT CASE ( TRIM(cell_temperature) )
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! cell temperature control of ions via Nose' thermostat
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CASE ('nose')
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tnoseh_ = .TRUE.
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CASE ('not_controlled', 'default')
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tnoseh_ = .FALSE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown cell_temperature '//TRIM(cell_temperature), 1 )
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END SELECT
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|
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! .. If only electron are allowed to move
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! .. check for SCF convergence on the ground state
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|
|
IF( ion_dynamics == 'none' .AND. cell_dynamics == 'none' ) THEN
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tconvthrs%ekin = ekin_conv_thr
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tconvthrs%derho = etot_conv_thr
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tconvthrs%force = 10d+10
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|
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tconvthrs%active = .TRUE.
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|
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tconvthrs%nstep = 1
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|
|
END IF
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|
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|
|
! force pairing
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|
|
force_pairing = force_pairing_
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|
|
! ... the 'ATOMIC_SPECIES' card must be present, check it
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|
|
IF( .NOT. taspc ) &
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|
CALL errore(' iosys ',' ATOMIC_SPECIES not found in stdin ',1)
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|
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|
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|
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|
|
! ... the 'ATOMIC_POSITIONS' card must be present, check it
|
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|
|
IF( .NOT. tapos ) &
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|
CALL errore(' iosys ',' ATOMIC_POSITIONS not found in stdin ',1)
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|
|
IF( .NOT. trd_ht .AND. TRIM(cell_parameters)=='from_input' ) &
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|
|
CALL errore(' iosys ',' CELL_PARAMETERS not present in stdin ', 1 )
|
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|
|
IF( .NOT. trd_ht .AND. ibrav == 0 ) &
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|
|
CALL errore(' iosys ',' ibrav = 0 but CELL_PARAMETERS not present in stdin ', 1 )
|
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|
|
IF( .NOT. tavel .AND. TRIM(ion_velocities)=='from_input' ) &
|
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|
|
CALL errore(' iosys ',' ION_VELOCITIES not present in stdin ', 1 )
|
|
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|
|
IF( TRIM(electron_dynamics) /= 'diis' .AND. TRIM(orthogonalization) /= 'ortho' ) THEN
|
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IF( emass_cutoff < ecutwfc ) &
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CALL errore(' IOSYS ', ' FOURIER ACCELERATION WITHOUT ORTHO',0)
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END IF
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RETURN
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END SUBROUTINE set_internal_flags
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! ----------------------------------------------------------------
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SUBROUTINE input_info()
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! this subroutine print to standard output some parameters read from input
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! ----------------------------------------------
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USE input_parameters, ONLY: restart_mode, nstep, iprint, ndr, ndw, &
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celldm, dt, emass, title
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IMPLICIT NONE
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IF( ionode ) THEN
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WRITE( stdout, * )
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WRITE( stdout, 10)
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WRITE( stdout, 400) title
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WRITE( stdout, 500) restart_mode, nstep, iprint, ndr, ndw
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WRITE( stdout, 501) celldm(1), celldm
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WRITE( stdout, 505) dt
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WRITE( stdout, 510) emass
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WRITE( stdout, 509)
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END IF
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RETURN
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10 FORMAT(//,3X,'MD PARAMETERS READ FROM STANDARD INPUT',/ &
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,3X,'-------------------------------------')
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400 FORMAT(/ 3X, 'Job Title: ', A )
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500 FORMAT( 3X,'Restart Mode = ',A15,', Number of MD Steps = ',I7,/ &
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,3X,'Print out every ',I4,' MD Steps',/ &
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,3X,'Reads from unit = ',I3,', Writes to unit = ',I3)
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501 FORMAT( 3X,'Alat = ', F10.6,/ &
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,3X,'Celldm = ',6F10.6)
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502 FORMAT( 3X,'An initial quench is performed')
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505 FORMAT( 3X,'MD Simulation time step = ',F9.4)
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509 FORMAT( 3X,'Verlet algorithm for electron dynamics')
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510 FORMAT( 3X,'Electronic fictitious MASS = ',F10.2)
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END SUBROUTINE input_info
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! ----------------------------------------------------------------
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! ----------------------------------------------------------------
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SUBROUTINE modules_info()
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USE input_parameters, ONLY: electron_dynamics, &
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|
electron_velocities, electron_temperature, &
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orthogonalization
|
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USE cell_module, ONLY: metric_print_info
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USE cutoffs, ONLY: cutoffs_print_info
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USE ions_module, ONLY: print_scaled_positions, ions_print_info
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USE empty_states, ONLY: empty_print_info
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USE electrons_module, ONLY: electrons_print_info
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USE exchange_correlation, ONLY: exch_corr_print_info
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USE diis, ONLY: diis_print_info
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USE potentials, ONLY: potential_print_info
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USE orthogonalize, ONLY: orthogonalize_info
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USE brillouin, ONLY: kpoint_info
|
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|
|
USE runcg_module, ONLY: runcg_info
|
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|
|
IMPLICIT NONE
|
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|
|
! .. Write summary input infos on stdout
|
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|
|
IF( ionode ) THEN
|
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|
|
CALL cutoffs_print_info( stdout )
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|
|
CALL electrons_print_info( stdout )
|
|
|
|
|
CALL empty_print_info( stdout )
|
|
|
|
|
IF( TRIM(electron_dynamics) == 'diis' ) THEN
|
|
|
|
|
CALL diis_print_info( stdout )
|
|
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|
|
ELSE IF( TRIM(electron_dynamics) == 'cg' ) THEN
|
|
|
|
|
CALL runcg_info( stdout )
|
|
|
|
|
ELSE IF( TRIM(electron_dynamics) == 'sd' ) THEN
|
|
|
|
|
WRITE( stdout,513)
|
|
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|
|
ELSE
|
|
|
|
|
WRITE( stdout,514)
|
|
|
|
|
END IF
|
|
|
|
|
IF( TRIM(electron_temperature) /= 'nose') THEN
|
|
|
|
|
WRITE( stdout,535)
|
|
|
|
|
ELSE
|
|
|
|
|
WRITE( stdout,590)
|
|
|
|
|
END IF
|
|
|
|
|
IF( TRIM(orthogonalization) == 'ortho' ) THEN
|
|
|
|
|
CALL orthogonalize_info( stdout )
|
|
|
|
|
ELSE
|
|
|
|
|
WRITE( stdout,512)
|
|
|
|
|
END IF
|
|
|
|
|
CALL kpoint_info( stdout )
|
|
|
|
|
CALL exch_corr_print_info( stdout )
|
|
|
|
|
CALL ions_print_info( stdout )
|
|
|
|
|
CALL potential_print_info( stdout )
|
|
|
|
|
CALL metric_print_info( stdout )
|
|
|
|
|
END IF
|
|
|
|
|
|
|
|
|
|
RETURN
|
|
|
|
|
512 FORMAT( 3X,'Orthog. with Gram-Schmidt')
|
|
|
|
|
513 FORMAT( 3X,'Electron dynamics with steepest descent')
|
|
|
|
|
514 FORMAT( 3X,'Electron dynamics with newton equations')
|
|
|
|
|
523 FORMAT( 3X,'Dynamic quenching for ions/cell')
|
|
|
|
|
535 FORMAT( 3X,'Electron dynamics : the temperature is not controlled')
|
|
|
|
|
540 FORMAT( 3X,'Electron dynamics with rescaling of velocities :',/ &
|
|
|
|
|
,3X,'Average kinetic energy required = ',F11.6,'(A.U.)' &
|
|
|
|
|
,'Tolerance = ',F11.6)
|
|
|
|
|
545 FORMAT( 3X,'Electron dynamics with canonical temp. control : ',/ &
|
|
|
|
|
,3X,'Average kinetic energy required = ',F11.6,'(A.U.)' &
|
|
|
|
|
,'Tolerance = ',F11.6)
|
|
|
|
|
580 FORMAT( 3X,'Nstepe = ',I3 &
|
|
|
|
|
,' purely electronic steepest descent steps',/ &
|
|
|
|
|
,3X,'are performed for every ionic step in the program')
|
|
|
|
|
590 FORMAT( 3X,'Electron temperature control via nose thermostat')
|
|
|
|
|
END SUBROUTINE modules_info
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SUBROUTINE sic_info()
|
|
|
|
|
USE io_global, ONLY: ionode, stdout
|
|
|
|
|
USE ions_base, ONLY: self_interaction
|
|
|
|
|
IMPLICIT NONE
|
|
|
|
|
! prints the type of USIC we will do :
|
|
|
|
|
if (ionode) then
|
|
|
|
|
WRITE(stdout, 591)
|
|
|
|
|
WRITE(stdout, 592) self_interaction
|
|
|
|
|
WRITE(stdout, 593)
|
|
|
|
|
select case (self_interaction)
|
|
|
|
|
case (1)
|
|
|
|
|
write(stdout,*) &
|
|
|
|
|
' Unpaired-electron self-interaction correction of type ', self_interaction
|
|
|
|
|
write(stdout,*) &
|
|
|
|
|
' E_USIC_PZ = - U_hartree[rho_up-rhp_down] - E_excor[rho_up-rho_down,0] '
|
|
|
|
|
case (2)
|
|
|
|
|
write(stdout,*) &
|
|
|
|
|
' Unpaired-electron self-interaction correction of type ', self_interaction
|
|
|
|
|
write(stdout,*) &
|
|
|
|
|
' E_USIC_MAC = - U_hartree[rho_up-rhp_down] - E_excor[rho_up,rho_down] + E[rho_down, rho_down] '
|
|
|
|
|
case (3)
|
|
|
|
|
write(stdout,*) &
|
|
|
|
|
' Unpaired-electron self-interaction correction of type ', self_interaction
|
|
|
|
|
write(stdout,*) &
|
|
|
|
|
' E_USIC_basis = - U_hartree[rho_up-rhp_down] '
|
|
|
|
|
case (-1)
|
|
|
|
|
write(stdout,*) &
|
|
|
|
|
' Unpaired-electron self-interaction correction of type ', self_interaction
|
|
|
|
|
write(stdout,*) &
|
|
|
|
|
' E_USIC_nohartree_PZ = - E_excor[rho_up-rho_down,0] '
|
|
|
|
|
case (-2)
|
|
|
|
|
write(stdout,*) &
|
|
|
|
|
' Unpaired-electron self-interaction correction of type ', self_interaction
|
|
|
|
|
write(stdout,*) &
|
|
|
|
|
' E_USIC_nohartree_MAC = - E_excor[rho_up,rho_down] + E[rho_down, rho_down] '
|
|
|
|
|
case default
|
|
|
|
|
write(stdout,*) &
|
|
|
|
|
' Unpaired-electron self-interaction correction of type ', self_interaction
|
|
|
|
|
write(stdout,*) &
|
|
|
|
|
' No unpaired-electron self-interaction correction '
|
|
|
|
|
end select
|
|
|
|
|
endif
|
|
|
|
|
591 FORMAT( 3X,'')
|
|
|
|
|
592 FORMAT( 3X,'Introducing a Self_Interaction Correction case: ', I3)
|
|
|
|
|
593 FORMAT( 3X,'----------------------------------------')
|
|
|
|
|
END SUBROUTINE
|
|
|
|
|
|
|
|
|
|
!=----------------------------------------------------------------------------=!
|
|
|
|
|
END MODULE input_fpmd
|
|
|
|
|
!=----------------------------------------------------------------------------=!
|